1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine

C18H21BrFN3O — CID 171701507

IUPAC1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3cccc(Br)c3F)CC2)ccn1
InChIInChI=1S/C18H21BrFN3O/c1-24-17-11-14(5-6-21-17)12-22-7-9-23(10-8-22)13-15-3-2-4-16(19)18(15)20/h2-6,11H,7-10,12-13H2,1H3
InChIKeyPSGZRLDBADIPJX-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.31
Rot. Bonds5

About 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine

1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine (PubChem CID 171701507) has the molecular formula C18H21BrFN3O and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine
PubChem CID171701507
Molecular FormulaC18H21BrFN3O
Molecular Weight394.29 g/mol
Exact Mass393.09
IUPAC Name1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(Cc3cccc(Br)c3F)CC2)ccn1
InChIInChI=1S/C18H21BrFN3O/c1-24-17-11-14(5-6-21-17)12-22-7-9-23(10-8-22)13-15-3-2-4-16(19)18(15)20/h2-6,11H,7-10,12-13H2,1H3
InChIKeyPSGZRLDBADIPJX-UHFFFAOYSA-N
XLogP3.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 171704326
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-2-methylpyrimidine
CID 171701112
2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 166605762
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
1-[(3-bromo-2-fluorophenyl)methyl]piperazine
CID 83744163
4-[(3-bromo-2-fluorophenyl)methyl]morpholine
CID 70699667
N-(4-fluorophenyl)-2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 166605769
6-fluoro-4-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]quinazoline
CID 166605531
6-bromo-2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]quinazoline
CID 166605676

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine (CID 171701507) is 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine is COc1cc(CN2CCN(Cc3cccc(Br)c3F)CC2)ccn1.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine?
The InChIKey is PSGZRLDBADIPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O/c1-24-17-11-14(5-6-21-17)12-22-7-9-23(10-8-22)13-15-3-2-4-16(19)18(15)20/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine?
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine has a molecular weight of 394.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-methoxy-4-pyridinyl)methyl]piperazine is sourced from PubChem (CID 171701507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).